1,7-dimethyl-1-oxido-5-[(1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium

Details

• Internal ID: 69a821c4-54b5-4bd7-bce0-cfefd9115f77
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 1,7-dimethyl-1-oxido-5-[(1-oxido-2,3,4,5-tetrahydropyridin-1-ium-6-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium
• SMILES (Canonical): CC1CC(C2CCC[N+](C2C1)(C)[O-])CC3=[N+](CCCC3)[O-]
• SMILES (Isomeric): CC1CC(C2CCC[N+](C2C1)(C)[O-])CC3=[N+](CCCC3)[O-]
• InChI: InChI=1S/C17H30N2O2/c1-13-10-14(12-15-6-3-4-8-18(15)20)16-7-5-9-19(2,21)17(16)11-13/h13-14,16-17H,3-12H2,1-2H3
• InChI Key: CJAWLAWAWJGSJC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀N₂O₂
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.230728204 g/mol
• Topological Polar Surface Area (TPSA): 46.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8166	81.66%
Caco-2	+	0.6574	65.74%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.3635	36.35%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.9241	92.41%
OATP1B3 inhibitior	+	0.9393	93.93%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8506	85.06%
P-glycoprotein inhibitior	-	0.8710	87.10%
P-glycoprotein substrate	-	0.6827	68.27%
CYP3A4 substrate	+	0.5661	56.61%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7851	78.51%
CYP3A4 inhibition	-	0.9050	90.50%
CYP2C9 inhibition	-	0.9053	90.53%
CYP2C19 inhibition	-	0.8545	85.45%
CYP2D6 inhibition	-	0.8533	85.33%
CYP1A2 inhibition	-	0.8736	87.36%
CYP2C8 inhibition	+	0.4699	46.99%
CYP inhibitory promiscuity	-	0.9870	98.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5208	52.08%
Eye corrosion	-	0.9690	96.90%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7176	71.76%
Skin corrosion	-	0.8544	85.44%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5215	52.15%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.8339	83.39%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8887	88.87%
Acute Oral Toxicity (c)	III	0.5920	59.20%
Estrogen receptor binding	+	0.7755	77.55%
Androgen receptor binding	+	0.6965	69.65%
Thyroid receptor binding	+	0.5628	56.28%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5377	53.77%
PPAR gamma	-	0.7156	71.56%
Honey bee toxicity	-	0.7871	78.71%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.6194	61.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.97%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.55%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.60%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.08%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.07%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.50%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.03%	100.00%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.12%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	81.21%	91.76%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.73%	95.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	80.64%	95.27%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 163187455
• LOTUS: LTS0107413
• wikiData: Q104960758